2-[4-[[3-[8-[2-[4-[5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylbenzoyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl]-4-methylphenyl]methyl]piperazin-1-yl]benzonitrile

C55H57ClN12O2S — CID 134513545

IUPAC2-[4-[[3-[8-[2-[4-[5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylbenzoyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl]-4-methylphenyl]methyl]piperazin-1-yl]benzonitrile
SMILESCc1ccc(CN2CCN(c3ncccc3Cl)CC2)cc1C(=O)N1CCN(c2nc(-c3ccc4c(c3)nc3n4CCN(C(=O)c4cc(CN5CCN(c6ccccc6C#N)CC5)ccc4C)C3)cs2)CC1
InChIInChI=1S/C55H57ClN12O2S/c1-38-9-11-40(35-62-18-22-64(23-19-62)52-46(56)7-5-15-58-52)30-44(38)53(69)65-24-26-66(27-25-65)55-60-48(37-71-55)42-13-14-50-47(32-42)59-51-36-67(28-29-68(50)51)54(70)45-31-41(12-10-39(45)2)34-61-16-20-63(21-17-61)49-8-4-3-6-43(49)33-57/h3-15,30-32,37H,16-29,34-36H2,1-2H3
InChIKeyTUCAEQWQFWAZRZ-UHFFFAOYSA-N
MW985.66 g/mol
LogP7.96
Rot. Bonds10

About 2-[4-[[3-[8-[2-[4-[5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylbenzoyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl]-4-methylphenyl]methyl]piperazin-1-yl]benzonitrile

2-[4-[[3-[8-[2-[4-[5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylbenzoyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl]-4-methylphenyl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 134513545) has the molecular formula C55H57ClN12O2S and a molecular weight of 985.66 g/mol. Its IUPAC name is 2-[4-[[3-[8-[2-[4-[5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylbenzoyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl]-4-methylphenyl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[3-[8-[2-[4-[5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylbenzoyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl]-4-methylphenyl]methyl]piperazin-1-yl]benzonitrile
PubChem CID134513545
Molecular FormulaC55H57ClN12O2S
Molecular Weight985.66 g/mol
Exact Mass984.41
IUPAC Name2-[4-[[3-[8-[2-[4-[5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylbenzoyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl]-4-methylphenyl]methyl]piperazin-1-yl]benzonitrile
SMILESCc1ccc(CN2CCN(c3ncccc3Cl)CC2)cc1C(=O)N1CCN(c2nc(-c3ccc4c(c3)nc3n4CCN(C(=O)c4cc(CN5CCN(c6ccccc6C#N)CC5)ccc4C)C3)cs2)CC1
InChIInChI=1S/C55H57ClN12O2S/c1-38-9-11-40(35-62-18-22-64(23-19-62)52-46(56)7-5-15-58-52)30-44(38)53(69)65-24-26-66(27-25-65)55-60-48(37-71-55)42-13-14-50-47(32-42)59-51-36-67(28-29-68(50)51)54(70)45-31-41(12-10-39(45)2)34-61-16-20-63(21-17-61)49-8-4-3-6-43(49)33-57/h3-15,30-32,37H,16-29,34-36H2,1-2H3
InChIKeyTUCAEQWQFWAZRZ-UHFFFAOYSA-N
XLogP7.96
TPSA124.21 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.66
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 2-[4-[[3-[8-[2-[4-[5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylbenzoyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl]-4-methylphenyl]methyl]piperazin-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[8-[2-[4-[5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylbenzoyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl]-4-methylphenyl]methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[[3-[8-[2-[4-[5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylbenzoyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl]-4-methylphenyl]methyl]piperazin-1-yl]benzonitrile (CID 134513545) is 2-[4-[[3-[8-[2-[4-[5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylbenzoyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl]-4-methylphenyl]methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[[3-[8-[2-[4-[5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylbenzoyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl]-4-methylphenyl]methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[[3-[8-[2-[4-[5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylbenzoyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl]-4-methylphenyl]methyl]piperazin-1-yl]benzonitrile is Cc1ccc(CN2CCN(c3ncccc3Cl)CC2)cc1C(=O)N1CCN(c2nc(-c3ccc4c(c3)nc3n4CCN(C(=O)c4cc(CN5CCN(c6ccccc6C#N)CC5)ccc4C)C3)cs2)CC1.
What is the InChIKey of 2-[4-[[3-[8-[2-[4-[5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylbenzoyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl]-4-methylphenyl]methyl]piperazin-1-yl]benzonitrile?
The InChIKey is TUCAEQWQFWAZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H57ClN12O2S/c1-38-9-11-40(35-62-18-22-64(23-19-62)52-46(56)7-5-15-58-52)30-44(38)53(69)65-24-26-66(27-25-65)55-60-48(37-71-55)42-13-14-50-47(32-42)59-51-36-67(28-29-68(50)51)54(70)45-31-41(12-10-39(45)2)34-61-16-20-63(21-17-61)49-8-4-3-6-43(49)33-57/h3-15,30-32,37H,16-29,34-36H2,1-2H3.
What are the key properties of 2-[4-[[3-[8-[2-[4-[5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylbenzoyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl]-4-methylphenyl]methyl]piperazin-1-yl]benzonitrile?
2-[4-[[3-[8-[2-[4-[5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylbenzoyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl]-4-methylphenyl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 985.66 g/mol, XLogP of 7.96, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[8-[2-[4-[5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylbenzoyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl]-4-methylphenyl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 134513545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).